subroutine decene_init()
use molecule
implicit none
   !-------------------------------------------------------------------------
   natom    = 30
   neighmax = 4
   molname  = "decene"
   !
   if ( allocated(neigh   )) deallocate( neigh )
   if ( allocated(element )) deallocate( element )
   if ( allocated(molpos  )) deallocate( molpos  )
   if ( allocated(chg     )) deallocate( chg     )
   allocate( element(natom), neigh(neighmax, natom), molpos(3,natom), chg(natom) )
   !
   element( 1) = "CM"
   element( 2) = "HC"
   element( 3) = "HC"
   element( 4) = "CM"
   element( 5) = "HC"
   element( 6) = "CT"
   element( 7) = "HT"
   element( 8) = "HT"
   element( 9) = "CT"
   element(10) = "HT"
   element(11) = "HT"
   element(12) = "CT"
   element(13) = "HT"
   element(14) = "HT"
   element(15) = "CT"
   element(16) = "HT"
   element(17) = "HT"
   element(18) = "CT"
   element(19) = "HT"
   element(20) = "HT"
   element(21) = "CT"
   element(22) = "HT"
   element(23) = "HT"
   element(24) = "CT"
   element(25) = "HT"
   element(26) = "HT"
   element(27) = "CT"
   element(28) = "HT"
   element(29) = "HT"
   element(30) = "HT"
   !
   chg( 1) = -0.23D0
   chg( 2) =  0.115D0
   chg( 3) =  0.115D0
   chg( 4) = -0.115D0
   chg( 5) =  0.115D0
   chg( 6) = -0.120D0
   chg( 7) =  0.060D0
   chg( 8) =  0.060D0
   chg( 9) = -0.120D0
   chg(10) =  0.060D0
   chg(11) =  0.060D0
   chg(12) = -0.120D0
   chg(13) =  0.060D0
   chg(14) =  0.060D0
   chg(15) = -0.120D0
   chg(16) =  0.060D0
   chg(17) =  0.060D0
   chg(18) = -0.120D0
   chg(19) =  0.060D0
   chg(20) =  0.060D0
   chg(21) = -0.120D0
   chg(22) =  0.060D0
   chg(23) =  0.060D0
   chg(24) = -0.120D0
   chg(25) =  0.060D0
   chg(26) =  0.060D0
   chg(27) = -0.120D0
   chg(28) =  0.060D0
   chg(29) =  0.060D0
   chg(30) =  0.060D0
   !
   neigh(:, 1) = (/ 2, 3, 4, 0 /)
   neigh(:, 2) = (/ 1, 0, 0, 0 /)
   neigh(:, 3) = (/ 1, 0, 0, 0 /)
   neigh(:, 4) = (/ 1, 5, 6, 0 /)
   neigh(:, 5) = (/ 4, 0, 0, 0 /)
   neigh(:, 6) = (/ 4, 7, 8, 9 /)
   neigh(:, 7) = (/ 6, 0, 0, 0 /)
   neigh(:, 8) = (/ 6, 0, 0, 0 /)
   neigh(:, 9) = (/ 6,10,11,12 /)
   neigh(:,10) = (/ 9, 0, 0, 0 /)
   neigh(:,11) = (/ 9, 0, 0, 0 /)
   neigh(:,12) = (/ 9,13,14,15 /)
   neigh(:,13) = (/12, 0, 0, 0 /)
   neigh(:,14) = (/12, 0, 0, 0 /)
   neigh(:,15) = (/12,16,17,18 /)
   neigh(:,16) = (/15, 0, 0, 0 /)
   neigh(:,17) = (/15, 0, 0, 0 /)
   neigh(:,18) = (/15,19,20,21 /)
   neigh(:,19) = (/18, 0, 0, 0 /)
   neigh(:,20) = (/18, 0, 0, 0 /)
   neigh(:,21) = (/18,22,23,24 /)
   neigh(:,22) = (/21, 0, 0, 0 /)
   neigh(:,23) = (/21, 0, 0, 0 /)
   neigh(:,24) = (/21,25,26,27 /)
   neigh(:,25) = (/24, 0, 0, 0 /)
   neigh(:,26) = (/24, 0, 0, 0 /)
   neigh(:,27) = (/24,28,29,30 /)
   neigh(:,28) = (/27, 0, 0, 0 /)
   neigh(:,29) = (/27, 0, 0, 0 /)
   neigh(:,30) = (/27, 0, 0, 0 /)
   !
   molpos(:, 1) = (/  -2.1531007702D0,  -0.9328634748D0,   0.9372056995D0 /) ! C --> H2C=
   molpos(:, 2) = (/  -3.0084583714D0,  -0.8561178084D0,   1.6077307146D0 /) ! H --> H2C=
   molpos(:, 3) = (/  -2.1009392751D0,  -1.8211987477D0,   0.3076028814D0 /) ! H --> H2C=
   molpos(:, 4) = (/  -1.2148958772D0,   0.0186578117D0,   0.8909116805D0 /) ! C --> =CH
   molpos(:, 5) = (/  -1.3071665061D0,   0.8918135681D0,   1.5404637666D0 /) ! H --> =CH
   molpos(:, 6) = (/   0.0000000000D0,   0.0000000000D0,   0.0000000000D0 /) ! C --> CH2 3
   molpos(:, 7) = (/  -0.0107853195D0,  -0.8858236027D0,  -0.6540903651D0 /) ! H --> CH2 3
   molpos(:, 8) = (/  -0.0162641500D0,   0.8842252794D0,  -0.6624626419D0 /) ! H --> CH2 3
   molpos(:, 9) = (/   1.2824040813D0,   0.0000000000D0,   0.8352044865D0 /) ! C --> CH2 4
   molpos(:,10) = (/   1.2855028146D0,  -0.8846778426D0,   1.4968016802D0 /) ! H --> CH2 4
   molpos(:,11) = (/   1.2890289132D0,   0.8840732044D0,   1.4973319315D0 /) ! H --> CH2 4
   molpos(:,12) = (/   2.5673113391D0,   0.0000000000D0,   0.0000000000D0 /) ! C --> CH2 5
   molpos(:,13) = (/   2.5770426786D0,  -0.8891734973D0,  -0.6554181441D0 /) ! H --> CH2 5
   molpos(:,14) = (/   2.5687233965D0,   0.8813861843D0,  -0.6660067991D0 /) ! H --> CH2 5
   molpos(:,15) = (/   3.8383997224D0,   0.0123079180D0,   0.8549798269D0 /) ! C --> CH2 6
   molpos(:,16) = (/   3.8401834476D0,  -0.8707368553D0,   1.5187268311D0 /) ! H --> CH2 6
   molpos(:,17) = (/   3.8266189705D0,   0.9003619542D0,   1.5119367207D0 /) ! H --> CH2 6
   molpos(:,18) = (/   5.1218800006D0,   0.0196496864D0,   0.0188513855D0 /) ! C --> CH2 7
   molpos(:,19) = (/   5.1343895287D0,  -0.8699522647D0,  -0.6360498211D0 /) ! H --> CH2 7
   molpos(:,20) = (/   5.1168929436D0,   0.9008401708D0,  -0.6475332773D0 /) ! H --> CH2 7
   molpos(:,21) = (/   6.3961298049D0,   0.0389840330D0,   0.8687439358D0 /) ! C --> CH2 8
   molpos(:,22) = (/   6.4047424986D0,  -0.8430652019D0,   1.5338282667D0 /) ! H --> CH2 8
   molpos(:,23) = (/   6.3824947918D0,   0.9278659161D0,   1.5246407902D0 /) ! H --> CH2 8
   molpos(:,24) = (/   7.6773808128D0,   0.0493378125D0,   0.0289789012D0 /) ! C --> CH2 9
   molpos(:,25) = (/   7.6874167084D0,  -0.8380284039D0,  -0.6283158579D0 /) ! H --> CH2 9
   molpos(:,26) = (/   7.6723538405D0,   0.9323067548D0,  -0.6342632662D0 /) ! H --> CH2 9
   molpos(:,27) = (/   8.9430423909D0,   0.0634372177D0,   0.8864436194D0 /) ! C --> CH3
   molpos(:,28) = (/   8.9840356019D0,  -0.8252843160D0,   1.5365089130D0 /) ! H --> CH3
   molpos(:,29) = (/   8.9675177936D0,   0.9565321242D0,   1.5313343550D0 /) ! H --> CH3
   molpos(:,30) = (/   9.8530035133D0,   0.0700668208D0,   0.2652581963D0 /) ! H --> CH3
   !-------------------------------------------------------------------------
end subroutine decene_init
